Showing structure for FDB017036 (2,4-Diethyl-5-propyloxazole)

86003227
  -OEChem-09042108463D

29 29  0     0  0  0  0  0  0999 V2000
    0.7228   -1.0453   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.1102   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.9618   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.2617   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.0453   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.0496    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    2.2651   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.1505   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -0.7181   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.7298    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.8398    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.3438    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.4169   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.9679   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.6051    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -0.0466    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    3.0283   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    2.0698   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.4782   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.0683   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -1.1750   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.7497    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -1.7836    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    2.1161    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.7437    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    3.1006    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -0.6005    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.7411    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -2.1636    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86003227

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
47
53
19
31
15
51
40
34
45
46
25
52
33
50
24
30
44
28
9
18
41
54
55
17
32
36
3
37
56
49
22
29
20
13
42
43
16
10
14
8
23
21
38
39
12
7
26
35
6
11
48
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 0.18
4 -0.04
5 0.05
7 0.18
8 0.3
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
5 1 2 4 5 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
05204E1B00000002

> <PUBCHEM_MMFF94_ENERGY>
-3.4041

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335987553436002163
11357001 24 18265890263664780368
12824470 246 17604136043740900434
13380535 21 17908996409046230414
13380535 76 17908975513550053668
16945 1 18195254316723835412
17841504 4 18193280921486365067
19021347 4 17691971462139002681
20388701 513 18200320918102496169
20871998 184 18272647892383805958
20871998 22 18341342123260244726
21040471 1 17837213675619280820
21296965 67 18409164445778596959
23419403 2 18126818656107162537
23500284 5 18260542273562312722
23598294 1 18339359648287486514
2748010 2 18340755022621224588
305870 269 17406268210669342633
3071541 236 18048304553290741933
3086196 2 18336251346011249994
58734985 188 18269555120719769953
58734987 33 18341051938368971369
81228 2 18267308638160110053

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.09
2.64
0.98
0.34
2.2
0.19
-4.52
1.52
-1.61
0.72
0.12
0.03
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.827

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI